3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide

C18H16BrClN4O3S2 — CID 17192467

About 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide

3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 17192467) has the molecular formula C18H16BrClN4O3S2 and a molecular weight of 515.84 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 17192467
• Molecular Formula: C18H16BrClN4O3S2
• Molecular Weight: 515.84 g/mol
• Exact Mass: 513.95
• IUPAC Name: 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nnc(Cc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C18H16BrClN4O3S2/c19-13-3-7-15(8-4-13)29(26,27)21-10-9-16(25)22-18-24-23-17(28-18)11-12-1-5-14(20)6-2-12/h1-8,21H,9-11H2,(H,22,24,25)
• InChIKey: LBXBMGUYIJIMFT-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.84
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 17192467) is 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide.

What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide?

The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide is O=C(CCNS(=O)(=O)c1ccc(Br)cc1)Nc1nnc(Cc2ccc(Cl)cc2)s1.

What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide?

The InChIKey is LBXBMGUYIJIMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O3S2/c19-13-3-7-15(8-4-13)29(26,27)21-10-9-16(25)22-18-24-23-17(28-18)11-12-1-5-14(20)6-2-12/h1-8,21H,9-11H2,(H,22,24,25).

What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide?

3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 515.84 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromophenyl)sulfonylamino]-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 17192467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).